# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d72a13ec-ff02-4faf-a933-c65ddb77a6d3/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for SiC / P3m1 (156) / materials id 568656](https://mdr.nims.go.jp/datasets/50456009-6eda-4cf5-b1f0-d849e39fcf46) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080317010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540158500000000, 2.667632780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.193603599999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800137870000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600083220000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700083720000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400026160000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000031460000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299977080000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100084530000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199962140000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900016770000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500029040000000 ] mass: 28.085500 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224762260000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924812250000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325042940000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725132570000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.825008940000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424811990000000 ] mass: 12.010700 - symbol: C # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.525097690000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025077910000000 ] mass: 12.010700 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624864530000000 ] mass: 12.010700 - symbol: C # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124956910000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324641910801252, 0.187432094149327, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374864189515620, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.039692614676211 ] # c*unit_cell: lattice: - [ 3.080317010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540158500000000, 2.667632780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.193603599999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800137870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600083220000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700083720000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400026160000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000031460000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299977080000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100084530000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199962140000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900016770000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500029040000000 ] mass: 28.085500 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224762260000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924812250000000 ] mass: 12.010700 reduced_to: 12 - symbol: C # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325042940000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725132570000000 ] mass: 12.010700 reduced_to: 14 - symbol: C # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.825008940000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424811990000000 ] mass: 12.010700 reduced_to: 16 - symbol: C # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.525097690000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025077910000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624864530000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124956910000000 ] mass: 12.010700 reduced_to: 20supercell: lattice: - [ 6.160634020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.080317000000000, 5.335265560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.193603599999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.800137870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.800137870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.800137870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.800137870000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.600083220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.600083220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.600083220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.600083220000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700083720000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700083720000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.700083720000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700083720000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.400026160000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.400026160000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.400026160000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.400026160000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000031460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000031460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000031460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000031460000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299977080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.299977080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.299977080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299977080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.100084530000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.100084530000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.100084530000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.100084530000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.199962140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.199962140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.199962140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.199962140000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.900016770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.900016770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.900016770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.900016770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500029040000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500029040000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500029040000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500029040000000 ] mass: 28.085500 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224762260000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.224762260000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.224762260000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.224762260000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924812250000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.924812250000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.924812250000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.924812250000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.325042940000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.325042940000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.325042940000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.325042940000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.725132570000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.725132570000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.725132570000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.725132570000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.825008940000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.825008940000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.825008940000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.825008940000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.424811990000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.424811990000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.424811990000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.424811990000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.525097690000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.525097690000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.525097690000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.525097690000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.025077910000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.025077910000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.025077910000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.025077910000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624864530000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624864530000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624864530000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624864530000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.124956910000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.124956910000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.124956910000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.124956910000000 ] mass: 12.010700 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 2.722814250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722814250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.797203970000000 ]- # 2 (Si) - [ 2.702282320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702282320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.892769080000000 ]- # 3 (Si) - [ 2.686747930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.686747930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.616703860000000 ]- # 4 (Si) - [ 2.702491040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702491040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.906502800000000 ]- # 5 (Si) - [ 2.685813410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.685813410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605088010000000 ]- # 6 (Si) - [ 2.691394720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.691394720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.612311310000000 ]- # 7 (Si) - [ 2.722395840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722395840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.798994680000000 ]- # 8 (Si) - [ 2.700902970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.700902970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.898399790000000 ]- # 9 (Si) - [ 2.701535040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.701535040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.881381620000000 ]- # 10 (Si) - [ 2.691611650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.691611650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.623374040000000 ]- # 11 (C) - [ -2.719680550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.719680550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.715365410000000 ]- # 12 (C) - [ -2.719621780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.719621780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.703274960000000 ]- # 13 (C) - [ -2.674965350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.674965350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.797922060000000 ]- # 14 (C) - [ -2.686912920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.686912920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.821578000000000 ]- # 15 (C) - [ -2.703974340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.703974340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.762816740000000 ]- # 16 (C) - [ -2.719919870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.719919870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.728884210000000 ]- # 17 (C) - [ -2.675780900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.675780900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.793678100000000 ]- # 18 (C) - [ -2.685146320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.685146320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.817825240000000 ]- # 19 (C) - [ -2.718137240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.718137240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.719804020000000 ]- # 20 (C) - [ -2.703849940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.703849940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.771580400000000 ]dielectric_constant: - [ 7.333773930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.333773930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.382328620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2544584600000000, -0.0025103300000000, -0.0026486900000000 ] - [ 0.0516729000000000, 0.0000477600000000, -0.0008819900000000 ] - [ 0.0020213900000000, -0.0286691800000000, 0.0084757200000000 ] - [ 0.0021410200000000, 0.0285913700000000, -0.0102862200000000 ] - [ 0.0019784400000000, 0.0000061500000000, -0.0012369700000000 ] - [ -0.0020823600000000, -0.0000061100000000, -0.0012547100000000 ] - [ 0.0002137600000000, 0.0013197500000000, -0.0011877300000000 ] - [ 0.0001927000000000, -0.0013194400000000, -0.0013128300000000 ] - [ 0.0012358700000000, 0.0012953600000000, 0.0104649300000000 ] - [ 0.0011313900000000, -0.0013217400000000, -0.0131606000000000 ] - [ 0.0020728000000000, 0.0000262800000000, -0.0013350000000000 ] - [ -0.0010827600000000, -0.0000431900000000, -0.0013103300000000 ] - [ -0.0001278400000000, 0.0000002700000000, -0.0014926600000000 ] - [ 0.0001220200000000, 0.0000009200000000, -0.0014922000000000 ] - [ 0.0000010800000000, -0.0000694100000000, -0.0014470900000000 ] - [ 0.0000021900000000, 0.0000695500000000, -0.0015380000000000 ] - 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